libcifpp 7.0.4 (#1821)

Formula/libcifpp.rb

@@ -0,0 +1,81 @@
+class Libcifpp < Formula
+  desc "Library containing code to manipulate mmCIF and PDB files"
+  homepage "https://pdb-redo.github.io/libcifpp/"
+  url "https://github.com/PDB-REDO/libcifpp/archive/refs/tags/v7.0.4.tar.gz"
+  sha256 "324eda2f6874df32671cd984c7249bfae025ca3fe1bfd875cbef35b046408b88"
+  license "BSD-2-Clause"
+  head "https://github.com/PDB-REDO/libcifpp.git", branch: "trunk"
+
+  depends_on "cmake" => :build
+  depends_on "eigen" => :build
+  depends_on "boost"
+
+  uses_from_macos "bzip2"
+  uses_from_macos "zlib"
+
+  def install
+    system "cmake", "-S", ".", "-B", "build",
+                    *std_cmake_args
+    system "cmake", "--build", "build"
+    system "cmake", "--install", "build"
+  end
+
+  test do
+    resource "testdata" do
+      url "https://github.com/PDB-REDO/dssp/raw/fa880e3d88f842703f680185fffc4de540284b25/test/1cbs.cif.gz"
+      sha256 "c6a2e4716f843bd608c06cfa4b6a369a56a6021ae16e5f876237b8a73d0dcb5e"
+    end
+    (testpath/"test.cpp").write <<~EOS
+      #include <filesystem>
+      #include <iostream>
+
+      #include <cif++.hpp>
+
+      namespace fs = std::filesystem;
+
+      int main(int argc, char *argv[])
+      {
+          if (argc != 2)
+              exit(1);
+
+          // Read file, can be PDB or mmCIF and can even be compressed with gzip.
+          cif::file file = cif::pdb::read(argv[1]);
+
+          if (file.empty())
+          {
+              std::cerr << "Empty file" << std::endl;
+              exit(1);
+          }
+
+          // Take the first datablock in the file
+          auto &db = file.front();
+
+          // Use the atom_site category
+          auto &atom_site = db["atom_site"];
+
+          // Count the atoms with atom-id "OXT"
+          auto n = atom_site.count(cif::key("label_atom_id") == "OXT");
+
+          std::cout << "File contains " << atom_site.size() << " atoms of which "
+                    << n << (n == 1 ? " is" : " are") << " OXT" << std::endl
+                    << "residues with an OXT are:" << std::endl;
+
+          // Loop over all atoms with atom-id "OXT" and print out some info.
+          // That info is extracted using structured binding in C++
+          for (const auto &[asym, comp, seqnr] :
+                  atom_site.find<std::string, std::string, int>(
+                      cif::key("label_atom_id") == "OXT",
+                      "label_asym_id", "label_comp_id", "label_seq_id"))
+          {
+              std::cout << asym << ' ' << comp << ' ' << seqnr << std::endl;
+          }
+
+          return 0;
+      }
+    EOS
+    resource("testdata").stage testpath
+    system ENV.cxx, "test.cpp", "-o", "test", "-std=c++20",
+                    "-I#{include}", "-L#{lib}", "-lcifpp", "-lz"
+    assert_match "File contains 1213 atoms of which 1 is OXT", shell_output("./test 1cbs.cif")
+  end
+end